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N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b21129b4-81b2-40c9-aa0f-7186ee3d4a0a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H30N4O5/c1-13(2)17-19(28)22-14(3)18(27)21-11-8-9-15(20(29)24(17)4)23-16(26)10-6-5-7-12-25/h5-7,10,12-15,17H,8-9,11H2,1-4H3,(H,21,27)(H,22,28)(H,23,26)/t14-,15-,17-/m0/s1
InChI Key UITINDVBHJVYAN-ZOBUZTSGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30N4O5
Molecular Weight 406.50 g/mol
Exact Mass 406.22162007 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.32
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6398 63.98%
Caco-2 - 0.7123 71.23%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.3815 38.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8751 87.51%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5513 55.13%
P-glycoprotein inhibitior - 0.5537 55.37%
P-glycoprotein substrate + 0.6550 65.50%
CYP3A4 substrate + 0.6182 61.82%
CYP2C9 substrate - 0.8264 82.64%
CYP2D6 substrate - 0.8869 88.69%
CYP3A4 inhibition - 0.7091 70.91%
CYP2C9 inhibition - 0.8906 89.06%
CYP2C19 inhibition - 0.8851 88.51%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.9154 91.54%
CYP2C8 inhibition - 0.7959 79.59%
CYP inhibitory promiscuity - 0.9828 98.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6220 62.20%
Eye corrosion - 0.9744 97.44%
Eye irritation - 0.9930 99.30%
Skin irritation - 0.7612 76.12%
Skin corrosion - 0.9114 91.14%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6698 66.98%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8803 88.03%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7810 78.10%
Acute Oral Toxicity (c) III 0.6445 64.45%
Estrogen receptor binding - 0.6116 61.16%
Androgen receptor binding - 0.5083 50.83%
Thyroid receptor binding - 0.5762 57.62%
Glucocorticoid receptor binding - 0.5758 57.58%
Aromatase binding - 0.6670 66.70%
PPAR gamma - 0.5582 55.82%
Honey bee toxicity - 0.8943 89.43%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.7877 78.77%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL4072 P07858 Cathepsin B 94.45% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.92% 97.25%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 93.27% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.03% 93.03%
CHEMBL321 P14780 Matrix metalloproteinase 9 90.40% 92.12%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.09% 91.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.68% 90.08%
CHEMBL4208 P20618 Proteasome component C5 88.72% 90.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.50% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.88% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.79% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.48% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.46% 93.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.41% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.31% 89.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.30% 96.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.56% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.41% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.18% 94.66%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.07% 97.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.62% 91.11%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.19% 96.33%
CHEMBL226 P30542 Adenosine A1 receptor 83.13% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.79% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 82.16% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.61% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.59% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.03% 97.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.78% 91.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.01% 89.34%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162986347
LOTUS LTS0156023
wikiData Q105273570